trans-2,3-Diphenyl-2-butene
PubChem CID
5354163
Structure
Molecular Formula
Synonyms
- TRANS-2,3-DIPHENYL-2-BUTENE
- 782-06-9
- 2,3-Diphenyl-2-butene
- NSC2015
- 2510-98-7
Molecular Weight
208.30 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
COD Number
Associated Article
Harada, Jun; Ogawa, Keiichiro. What Molecules Are Likely or Unlikely To Undergo Pedal Motions in Crystals?. Crystal Growth & Design 2014;14(10):5182-. DOI: 10.1021/cg500962y
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
5.8389 Å
b
17.2035 Å
c
6.6533 Å
α
90 °
β
112.747 °
γ
90 °
Z
2
Z'
0.5
Residual factor
0.0563
[(E)-3-phenylbut-2-en-2-yl]benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C16H16/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16/h3-12H,1-2H3/b14-13+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ATYQGOFMEQUNMJ-BUHFOSPRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C/C(=C(/C)\C1=CC=CC=C1)/C2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C16H16
Computed by PubChem 2.2 (PubChem release 2021.10.14)
782-06-9
- TRANS-2,3-DIPHENYL-2-BUTENE
- 782-06-9
- 2,3-Diphenyl-2-butene
- NSC2015
- 2510-98-7
- But-2-ene-2,3-diyldibenzene
- ATYQGOFMEQUNMJ-BUHFOSPRSA-N
- NSC-2015
- (E)-But-2-ene-2,3-diyldibenzene
- AKOS024321682
- [(1E)-1-Methyl-2-phenyl-1-propenyl]benzene
- [(E)-1-methyl-2-phenyl-prop-1-enyl]-benzene
- [(1E)-1-Methyl-2-phenyl-1-propenyl]benzene #
- Benzene, 1,1'-(1,2-dimethyl-1,2-ethenediyl)bis-, (E)-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
208.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
208.125200510 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
208.125200510 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
211
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ATYQGOFMEQUNMJ-BUHFOSPRSA-N
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBenzene, 1,1'-(1,2-dimethyl-1,2-ethenediyl)bis-, (E)-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseBenzene, 1,1'-(1,2-dimethyl-1,2-ethenediyl)bis-, (E)-https://spectrabase.com/spectrum/2rFlIqaEJEBenzene, 1,1'-(1,2-dimethyl-1,2-ethenediyl)bis-, (E)-https://spectrabase.com/spectrum/C5CP8M271pT
- Springer Nature
- SpringerMaterialstrans-2,3-diphenyl-2-butenehttps://materials.springer.com/substanceprofile/docs/smsid_numlehdadsciwdzo
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- PubChem
- PATENTSCOPE (WIPO)SID 388320878https://pubchem.ncbi.nlm.nih.gov/substance/388320878
CONTENTS